methyl 4-[4-[1-[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]ethyl]piperazin-1-yl]-2-[(6-fluoro-1H-indol-5-yl)oxy]benzoate

C36H39ClFN3O3 — CID 67226796

About methyl 4-[4-[1-[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]ethyl]piperazin-1-yl]-2-[(6-fluoro-1H-indol-5-yl)oxy]benzoate

methyl 4-[4-[1-[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]ethyl]piperazin-1-yl]-2-[(6-fluoro-1H-indol-5-yl)oxy]benzoate (PubChem CID 67226796) has the molecular formula C36H39ClFN3O3 and a molecular weight of 616.18 g/mol. Its IUPAC name is methyl 4-[4-[1-[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]ethyl]piperazin-1-yl]-2-[(6-fluoro-1H-indol-5-yl)oxy]benzoate.

Molecular Properties

• Compound Name: methyl 4-[4-[1-[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]ethyl]piperazin-1-yl]-2-[(6-fluoro-1H-indol-5-yl)oxy]benzoate
• PubChem CID: 67226796
• Molecular Formula: C36H39ClFN3O3
• Molecular Weight: 616.18 g/mol
• Exact Mass: 615.27
• IUPAC Name: methyl 4-[4-[1-[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]ethyl]piperazin-1-yl]-2-[(6-fluoro-1H-indol-5-yl)oxy]benzoate
• SMILES: COC(=O)c1ccc(N2CCN(C(C)C3=C(c4ccc(Cl)cc4)CC(C)(C)CC3)CC2)cc1Oc1cc2cc[nH]c2cc1F
• InChI: InChI=1S/C36H39ClFN3O3/c1-23(28-11-13-36(2,3)22-30(28)24-5-7-26(37)8-6-24)40-15-17-41(18-16-40)27-9-10-29(35(42)43-4)33(20-27)44-34-19-25-12-14-39-32(25)21-31(34)38/h5-10,12,14,19-21,23,39H,11,13,15-18,22H2,1-4H3
• InChIKey: CJTMQNPRTCRALA-UHFFFAOYSA-N
• XLogP: 8.71
• TPSA: 57.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.18
LogP ≤ 5	8.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[1-[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]ethyl]piperazin-1-yl]-2-[(6-fluoro-1H-indol-5-yl)oxy]benzoate?

The IUPAC name of methyl 4-[4-[1-[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]ethyl]piperazin-1-yl]-2-[(6-fluoro-1H-indol-5-yl)oxy]benzoate (CID 67226796) is methyl 4-[4-[1-[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]ethyl]piperazin-1-yl]-2-[(6-fluoro-1H-indol-5-yl)oxy]benzoate.

What is the SMILES notation for methyl 4-[4-[1-[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]ethyl]piperazin-1-yl]-2-[(6-fluoro-1H-indol-5-yl)oxy]benzoate?

The canonical SMILES for methyl 4-[4-[1-[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]ethyl]piperazin-1-yl]-2-[(6-fluoro-1H-indol-5-yl)oxy]benzoate is COC(=O)c1ccc(N2CCN(C(C)C3=C(c4ccc(Cl)cc4)CC(C)(C)CC3)CC2)cc1Oc1cc2cc[nH]c2cc1F.

What is the InChIKey of methyl 4-[4-[1-[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]ethyl]piperazin-1-yl]-2-[(6-fluoro-1H-indol-5-yl)oxy]benzoate?

The InChIKey is CJTMQNPRTCRALA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39ClFN3O3/c1-23(28-11-13-36(2,3)22-30(28)24-5-7-26(37)8-6-24)40-15-17-41(18-16-40)27-9-10-29(35(42)43-4)33(20-27)44-34-19-25-12-14-39-32(25)21-31(34)38/h5-10,12,14,19-21,23,39H,11,13,15-18,22H2,1-4H3.

What are the key properties of methyl 4-[4-[1-[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]ethyl]piperazin-1-yl]-2-[(6-fluoro-1H-indol-5-yl)oxy]benzoate?

methyl 4-[4-[1-[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]ethyl]piperazin-1-yl]-2-[(6-fluoro-1H-indol-5-yl)oxy]benzoate has a molecular weight of 616.18 g/mol, XLogP of 8.71, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[4-[1-[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]ethyl]piperazin-1-yl]-2-[(6-fluoro-1H-indol-5-yl)oxy]benzoate is sourced from PubChem (CID 67226796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).